4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H33F9N4O5 — CID 25216510

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(N2CCOCC2)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C36H33F9N4O5/c1-52-31-7-5-27(48-8-11-53-12-9-48)17-30(31)29-6-4-24(34(37,38)39)15-23(29)21-49(33-46-18-28(19-47-33)54-10-2-3-32(50)51)20-22-13-25(35(40,41)42)16-26(14-22)36(43,44)45/h4-7,13-19H,2-3,8-12,20-21H2,1H3,(H,50,51)
InChIKeyKQFVXFOBOWTPJT-UHFFFAOYSA-N
MW772.66 g/mol
LogP8.50
Rot. Bonds13

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 25216510) has the molecular formula C36H33F9N4O5 and a molecular weight of 772.66 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID25216510
Molecular FormulaC36H33F9N4O5
Molecular Weight772.66 g/mol
Exact Mass772.23
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(N2CCOCC2)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C36H33F9N4O5/c1-52-31-7-5-27(48-8-11-53-12-9-48)17-30(31)29-6-4-24(34(37,38)39)15-23(29)21-49(33-46-18-28(19-47-33)54-10-2-3-32(50)51)20-22-13-25(35(40,41)42)16-26(14-22)36(43,44)45/h4-7,13-19H,2-3,8-12,20-21H2,1H3,(H,50,51)
InChIKeyKQFVXFOBOWTPJT-UHFFFAOYSA-N
XLogP8.50
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.66
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 25216510) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(N2CCOCC2)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is KQFVXFOBOWTPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F9N4O5/c1-52-31-7-5-27(48-8-11-53-12-9-48)17-30(31)29-6-4-24(34(37,38)39)15-23(29)21-49(33-46-18-28(19-47-33)54-10-2-3-32(50)51)20-22-13-25(35(40,41)42)16-26(14-22)36(43,44)45/h4-7,13-19H,2-3,8-12,20-21H2,1H3,(H,50,51).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 772.66 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-morpholin-4-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 25216510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).